N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

C26H25F3N4O4 — CID 57383880

IUPACN-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)NC(c1ccc(-n2ccnc2)cc1)c1ccc2cccnc2c1O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4O2.C2HF3O2/c1-16(2)14-21(29)27-22(18-5-8-19(9-6-18)28-13-12-25-15-28)20-10-7-17-4-3-11-26-23(17)24(20)30;3-2(4,5)1(6)7/h3-13,15-16,22,30H,14H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyHCXHHDDNBVZHJV-UHFFFAOYSA-N
MW514.50 g/mol
LogP5.01
Rot. Bonds6

About N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 57383880) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID57383880
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC NameN-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)NC(c1ccc(-n2ccnc2)cc1)c1ccc2cccnc2c1O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N4O2.C2HF3O2/c1-16(2)14-21(29)27-22(18-5-8-19(9-6-18)28-13-12-25-15-28)20-10-7-17-4-3-11-26-23(17)24(20)30;3-2(4,5)1(6)7/h3-13,15-16,22,30H,14H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyHCXHHDDNBVZHJV-UHFFFAOYSA-N
XLogP5.01
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(8-hydroxyquinolin-7-yl)-(4-pyridin-2-ylphenyl)methyl]-3-methylbutanamide
CID 57383852
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 1084497
N-[(4-fluorophenyl)-(8-hydroxyquinolin-7-yl)methyl]acetamide
CID 2872181
N-[(R)-[4-(dimethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]butanamide
CID 1118804
N-[(S)-(8-hydroxyquinolin-7-yl)-(4-methoxyphenyl)methyl]benzamide
CID 1369908
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]quinoline-3-carboxamide
CID 146474860
4-[[(4-bromophenyl)-(8-hydroxyquinolin-7-yl)methyl]amino]benzoic acid
CID 127041093
N-[[4-(dimethylamino)phenyl]-(8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide;N-[(3-fluorophenyl)-(8-hydroxyquinolin-7-yl)methyl]-2-phenoxyacetamide
CID 161052145
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
4-chloro-N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]benzamide
CID 146475092
N-[(8-hydroxyquinolin-7-yl)-phenylmethyl]-3-methylbenzamide
CID 146474984

Frequently Asked Questions

What is the IUPAC name of N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 57383880) is N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is CC(C)CC(=O)NC(c1ccc(-n2ccnc2)cc1)c1ccc2cccnc2c1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HCXHHDDNBVZHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2.C2HF3O2/c1-16(2)14-21(29)27-22(18-5-8-19(9-6-18)28-13-12-25-15-28)20-10-7-17-4-3-11-26-23(17)24(20)30;3-2(4,5)1(6)7/h3-13,15-16,22,30H,14H2,1-2H3,(H,27,29);(H,6,7).
What are the key properties of N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?
N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-hydroxyquinolin-7-yl)-(4-imidazol-1-ylphenyl)methyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57383880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).